| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 19:00:02 UTC |
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| Updated at | 2021-06-29 23:53:25 UTC |
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| NP-MRD ID | NP0027355 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1R*,3S*,4R*,7S*,8S*,12S*,13S*)-7-isocyanoamphilecta-10,14-diene |
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| Provided By | JEOL Database |
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| Description | (1R*,3S*,4R*,7S*,8S*,12S*,13S*)-7-isocyanoamphilecta-10,14-diene is found in Stylissa sp. (1R*,3S*,4R*,7S*,8S*,12S*,13S*)-7-isocyanoamphilecta-10,14-diene was first documented in 2004 (PMID: 15165146). Based on a literature review very few articles have been published on (1R,3S,4R,7S,8S,12S,13S)-7-Isocyanoamphilecta-10,14-diene. |
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| Structure | [H]C(=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]([N+]#[C-])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]1([H])[C@]23[H] InChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h7,11,15-20H,8-10,12H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H31N |
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| Average Mass | 297.4860 Da |
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| Monoisotopic Mass | 297.24565 Da |
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| IUPAC Name | (1R,3S,3aR,3a^{1}S,6S,6aS,9aS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-en-1-yl)-2,3,3a,3a^{1},4,5,6,6a,7,9a-decahydro-1H-phenalene |
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| Traditional Name | (1S,3aR,3a^{1}S,4S,6R,6aS,9aS)-1-isocyano-1,4,7-trimethyl-6-(2-methylprop-1-en-1-yl)-2,3,3a,3a^{1},4,5,6,6a,9,9a-decahydrophenalene |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C(=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]([N+]#[C-])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]1([H])[C@]23[H] |
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| InChI Identifier | InChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h7,11,15-20H,8-10,12H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-/m0/s1 |
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| InChI Key | JMZUVWGIUGYJJE-QQKCOMIHSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Stylissa sp. | JEOL database | - Mitome, H., et al, J. Nat. Prod. 67, 833 (2004)
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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